1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H23N5O3S2 — CID 2572583

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H23N5O3S2/c1-3-9-23-15(2)19-20-18(23)27-14-17(24)21-10-12-22(13-11-21)28(25,26)16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3
InChIKeyLRTQOOWASDPLSM-UHFFFAOYSA-N
MW421.55 g/mol
LogP1.40
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2572583) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2572583
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H23N5O3S2/c1-3-9-23-15(2)19-20-18(23)27-14-17(24)21-10-12-22(13-11-21)28(25,26)16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3
InChIKeyLRTQOOWASDPLSM-UHFFFAOYSA-N
XLogP1.40
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2572583) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LRTQOOWASDPLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-3-9-23-15(2)19-20-18(23)27-14-17(24)21-10-12-22(13-11-21)28(25,26)16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 421.55 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2572583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).